2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine

C13H17BrF3NO — CID 62530373

IUPAC2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESNCC(CCOCC(F)(F)F)Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrF3NO/c14-12-3-1-10(2-4-12)7-11(8-18)5-6-19-9-13(15,16)17/h1-4,11H,5-9,18H2
InChIKeyAQPKETUXUIGGHI-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.54
Rot. Bonds7

About 2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine

2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 62530373) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID62530373
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESNCC(CCOCC(F)(F)F)Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrF3NO/c14-12-3-1-10(2-4-12)7-11(8-18)5-6-19-9-13(15,16)17/h1-4,11H,5-9,18H2
InChIKeyAQPKETUXUIGGHI-UHFFFAOYSA-N
XLogP3.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62515575
2-[(4-bromophenyl)methyl]-4-methoxybutan-1-amine
CID 62529185
2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 79441826
2-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butan-1-amine
CID 112591387
2-[(4-methoxyphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62528589
1-(4-bromophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214570
2-[(4-bromophenyl)methyl]pentan-1-amine
CID 62505880
2-[(4-fluorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62515043
1-bromo-4-[2-(bromomethyl)-4-(2-methoxyethoxy)butyl]benzene
CID 66042497
2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62528398
2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine
CID 104566257
2-[(3-methoxyphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62530806

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 62530373) is 2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine is NCC(CCOCC(F)(F)F)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is AQPKETUXUIGGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c14-12-3-1-10(2-4-12)7-11(8-18)5-6-19-9-13(15,16)17/h1-4,11H,5-9,18H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 340.18 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 62530373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).